ethyl 3,7,11-trimethyl-4-nitrododecanoate

C17H33NO4 — CID 14267000

IUPACethyl 3,7,11-trimethyl-4-nitrododecanoate
SMILESCCOC(=O)CC(C)C(CCC(C)CCCC(C)C)[N+](=O)[O-]
InChIInChI=1S/C17H33NO4/c1-6-22-17(19)12-15(5)16(18(20)21)11-10-14(4)9-7-8-13(2)3/h13-16H,6-12H2,1-5H3
InChIKeySDXDXUVEWIVUPG-UHFFFAOYSA-N
MW315.45 g/mol
LogP4.46
Rot. Bonds12

About ethyl 3,7,11-trimethyl-4-nitrododecanoate

ethyl 3,7,11-trimethyl-4-nitrododecanoate (PubChem CID 14267000) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is ethyl 3,7,11-trimethyl-4-nitrododecanoate.

Molecular Properties

Compound Nameethyl 3,7,11-trimethyl-4-nitrododecanoate
PubChem CID14267000
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Nameethyl 3,7,11-trimethyl-4-nitrododecanoate
SMILESCCOC(=O)CC(C)C(CCC(C)CCCC(C)C)[N+](=O)[O-]
InChIInChI=1S/C17H33NO4/c1-6-22-17(19)12-15(5)16(18(20)21)11-10-14(4)9-7-8-13(2)3/h13-16H,6-12H2,1-5H3
InChIKeySDXDXUVEWIVUPG-UHFFFAOYSA-N
XLogP4.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Dodecyl 4-methyl-4-nitrohexanoate
CID 4116636
ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate
CID 135017266
ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate
CID 10587247
(1-Nitromethylcyclohexyl)acetic acid ethyl ester
CID 11128083
1-Nitro-l-(2-ethoxycarbonylethyl)cyclohexane
CID 12936817
Dimethyl 3-Heptadecyl-3-nitropentane-1,5-dicarboxylate
CID 15500348
Propanedioic acid, [(1S)-1-(nitromethyl)hexyl]-, diethyl ester
CID 12118976
Ethyl 4,6-dimethyl-4-nitroheptanoate
CID 13527988
Diethyl 2-(2-nitroethyl)heptanedioate
CID 15032724
ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate
CID 44549170
ethyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate
CID 102129607
1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate
CID 102132562

Frequently Asked Questions

What is the IUPAC name of ethyl 3,7,11-trimethyl-4-nitrododecanoate?
The IUPAC name of ethyl 3,7,11-trimethyl-4-nitrododecanoate (CID 14267000) is ethyl 3,7,11-trimethyl-4-nitrododecanoate.
What is the SMILES notation for ethyl 3,7,11-trimethyl-4-nitrododecanoate?
The canonical SMILES for ethyl 3,7,11-trimethyl-4-nitrododecanoate is CCOC(=O)CC(C)C(CCC(C)CCCC(C)C)[N+](=O)[O-].
What is the InChIKey of ethyl 3,7,11-trimethyl-4-nitrododecanoate?
The InChIKey is SDXDXUVEWIVUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-6-22-17(19)12-15(5)16(18(20)21)11-10-14(4)9-7-8-13(2)3/h13-16H,6-12H2,1-5H3.
What are the key properties of ethyl 3,7,11-trimethyl-4-nitrododecanoate?
ethyl 3,7,11-trimethyl-4-nitrododecanoate has a molecular weight of 315.45 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7,11-trimethyl-4-nitrododecanoate is sourced from PubChem (CID 14267000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).